2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone

C17H21F2NO3 — CID 129447409

IUPAC2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCC[C@@H]1[C@@H]1COCC[C@@H]1O
InChIInChI=1S/C17H21F2NO3/c18-12-4-3-11(14(19)9-12)8-17(22)20-6-1-2-15(20)13-10-23-7-5-16(13)21/h3-4,9,13,15-16,21H,1-2,5-8,10H2/t13-,15+,16-/m0/s1
InChIKeyLKBPGRDPZOJFIR-IMJJTQAJSA-N
MW325.35 g/mol
LogP1.90
Rot. Bonds3

About 2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone

2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 129447409) has the molecular formula C17H21F2NO3 and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID129447409
Molecular FormulaC17H21F2NO3
Molecular Weight325.35 g/mol
Exact Mass325.15
IUPAC Name2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCC[C@@H]1[C@@H]1COCC[C@@H]1O
InChIInChI=1S/C17H21F2NO3/c18-12-4-3-11(14(19)9-12)8-17(22)20-6-1-2-15(20)13-10-23-7-5-16(13)21/h3-4,9,13,15-16,21H,1-2,5-8,10H2/t13-,15+,16-/m0/s1
InChIKeyLKBPGRDPZOJFIR-IMJJTQAJSA-N
XLogP1.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-fluoro-2-methoxyphenyl)-1-[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]ethanone
CID 154738919
2-(2-chloro-6-fluorophenyl)-1-[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]ethanone
CID 128965093
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129349691
2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346265
3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
CID 129349673
2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346671
(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447494
(4-fluoronaphthalen-1-yl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447181
(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447461
2-(4-fluorophenyl)-1-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]ethanone
CID 129486921
3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
CID 129447177
4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965415

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone (CID 129447409) is 2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccc(F)cc1F)N1CCC[C@@H]1[C@@H]1COCC[C@@H]1O.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is LKBPGRDPZOJFIR-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H21F2NO3/c18-12-4-3-11(14(19)9-12)8-17(22)20-6-1-2-15(20)13-10-23-7-5-16(13)21/h3-4,9,13,15-16,21H,1-2,5-8,10H2/t13-,15+,16-/m0/s1.
What are the key properties of 2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 325.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129447409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).